Gaussian Input/Output
Codename: gjf, gout
Contents
Marvin provides a basic functionality for importing the text output
(lige) files produced by
Gaussian. Marvin imports the molecular structure stored in Gaussian
output files including
the following data:
| Description |
Imported
into property:
|
| Title |
"Gaussian_titleline"
The title line is checked for the existance of a
SMILES representation of the structure
|
Command line(s)
|
"Gaussian_commandline"
|
Energy
|
"Energy"
and "Energy_unit" to "Hartree"
As Gaussian may report the system's total energy,
in case of special jobs the stored value should be
validated before further use |
Marvin provides a basic functionality to export into Gaussian input
(gjf) format. The general
description of the format is too complicated, therefore the import
functionality is not available yet.
"Gaussian_titleline" and "Gaussian_commandline" properties can
overwrite the defaults. The
total charge of the molecule is determined by the charged atoms in the
molecule.
Reference
